Problems: Difference between revisions

Latest revision as of 03:47, 13 March 2014

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-= Technical Problems =
+#REDIRECT [[Category:Problems]]
-== ZINC ==
-* Molecule duplication
-* Incorrect representation
-* Missing representation
-* Out of date catalogs
-* Broken molecules
-* Probably incorrect enumeration/sampling of stereochemistry both R/S and E/Z
-* incorrect treatment of protonation and tautomerization in some cases
-* search way too slow
-* SEA index out of date
-* activity annotations out of date
-* links to supplier web sites sometimes broken
-{{TOCright}}
-== Cluster ==
-** it is too easy to overload
-** Offspring's backplane has issues
-** Node O/S update - Michael has ideas
-** bjork needs to be rebuilt
-** garbage still needs a 4->5 upgrade
-** switch in 508 not correctly negotiating with workstations
-**
-== DOCK 3.5.54 ==
-** collisions
-** out of box detection
-** ligand internal energy
-**
-== DOCK 6 ==
-**
-**
-**
-**
-= Scientific Problems =
-== Docking ==
-** treatment of entropy
-** treatment of desolvation
-** treatment of induced-fit effects
-** ligand internal energy
-= Philosophical Problems =
-*
-*
-*
-[[Category:Problems]]